elastic.meta_dictionary.json 15.7 KB
Newer Older
1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117
{
  "metadict_name":"elastic",
  "metadict_description":[
    "meta info used by the elastic parser, all names are expected to start with ",
    "x_elastic"],
  "metadict_version":"0.1",
  "metadict_require":[{
    "metadict_required_name":"common"
  }],
  "meta_info_entry":[{
    "meta_name":"x_elastic_2nd_order_constants_compliance_matrix",
    "meta_type":"type-value",
    "meta_description":"Elastic compliance matrix in 1/GPa",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa_1"
  },{
    "meta_name":"x_elastic_2nd_order_constants_matrix",
    "meta_type":"type-value",
    "meta_description":[
      "2nd order elastic constant (stiffness) matrix in ",
      "GPa"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_2nd_order_constants_notation_matrix",
    "meta_type":"type-value",
    "meta_description":[
      "Symmetry of the second-order elastic constant matrix in Voigt ",
      "notation"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }]
  },{
    "meta_name":"x_elastic_3rd_order_constants_matrix",
    "meta_type":"type-value",
    "meta_description":[
      "3rd order elastic constant (stiffness) matrix in ",
      "GPa"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    },{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_calculation_method",
    "meta_type":"type-value",
    "meta_description":"Method of calculation",
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_code",
    "meta_type":"type-value",
    "meta_description":[
      "Code used for the calculation of the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_deformation_types",
    "meta_type":"type-value",
    "meta_description":"deformation types",
    "meta_parent_section":"section_method",
    "meta_data_type":"string",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    },{
      "meta_dimension_fixed":6
    }]
  },{
    "meta_name":"x_elastic_eigenvalues",
    "meta_type":"type-value",
    "meta_description":"Eigemvalues of the stiffness matrix",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_fixed":6
    }],
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_elastic_constant_order",
    "meta_type":"type-value",
    "meta_description":"Order of the elastic constant",
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_fitting_parameters_eta",
    "meta_type":"type-value",
    "meta_description":[
      "eta values used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"x_elastic_section_fitting_parameters",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    }]
  },{
118
    "meta_name":"x_elastic_fitting_parameters_polynomial_order",
119 120
    "meta_type":"type-value",
    "meta_description":[
121
      "polynomial order used to fit the Energy vs. volume curve and to calculate the ",
122 123 124 125 126 127 128
      "elastic constants"],
    "meta_parent_section":"x_elastic_section_fitting_parameters",
    "meta_data_type":"int",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    }]
  },{
129
    "meta_name":"x_elastic_Hill_bulk_modulus",
130 131 132 133 134 135
    "meta_type":"type-value",
    "meta_description":"Hill bulk modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
136
    "meta_name":"x_elastic_Hill_Poisson_ratio",
137 138 139 140 141
    "meta_type":"type-value",
    "meta_description":"Hill Poisson ratio",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
142
    "meta_name":"x_elastic_Hill_shear_modulus",
143 144 145 146 147 148
    "meta_type":"type-value",
    "meta_description":"Hill shear modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
149
    "meta_name":"x_elastic_Hill_Young_modulus",
150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180
    "meta_type":"type-value",
    "meta_description":"Hill Young modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_max_lagrangian_strain",
    "meta_type":"type-value",
    "meta_description":[
      "Maximum lagrangian strain used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_number_of_deformations",
    "meta_type":"type-value",
    "meta_description":[
      "number of deformed structures equally spaced in strain, which are generated ",
      "between the maximum negative strain and the maximum positive ",
      "one"],
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_number_of_distorted_structures",
    "meta_type":"type-value",
    "meta_description":[
      "Number of distorted structures used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_data_type":"int"
  },{
181
    "meta_name":"x_elastic_Reuss_bulk_modulus",
182 183 184 185 186 187
    "meta_type":"type-value",
    "meta_description":"Reuss bulk modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
188
    "meta_name":"x_elastic_Reuss_Poisson_ratio",
189 190 191 192 193
    "meta_type":"type-value",
    "meta_description":"Reuss Poisson ratio",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
194
    "meta_name":"x_elastic_Reuss_shear_modulus",
195 196 197 198 199 200
    "meta_type":"type-value",
    "meta_description":"Reuss shear modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
201
    "meta_name":"x_elastic_Reuss_Young_modulus",
202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250
    "meta_type":"type-value",
    "meta_description":"Reuss Young modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_section_fitting_parameters",
    "meta_type":"type-section",
    "meta_description":[
      "section collecting the fitting parameters used to calculate the elastic ",
      "constants"],
    "meta_parent_section":"section_method",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"x_elastic_section_strain_diagrams",
    "meta_type":"type-section",
    "meta_description":[
      "section collecting the data of the strain ",
      "diagrams"],
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
    "meta_name":"x_elastic_space_group_number",
    "meta_type":"type-value",
    "meta_description":"Space-group number of the system",
    "meta_parent_section":"section_system",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_strain_diagram_eta_values",
    "meta_type":"type-value",
    "meta_description":"eta values used the strain diagrams",
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    },{
      "meta_dimension_symbolic":"x_elastic_strain_diagram_number_of_eta"
    }]
  },{
    "meta_name":"x_elastic_strain_diagram_number_of_eta",
    "meta_type":"type-value",
    "meta_description":[
      "Number of strain values used in the strain ",
      "diagram"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
  },{
251
    "meta_name":"x_elastic_strain_diagram_polynomial_fit_order",
252
    "meta_type":"type-value",
253
    "meta_description":"Order of the polynomial fit",
254 255 256
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
  },{
257
    "meta_name":"x_elastic_strain_diagram_stress_Voigt_component",
258 259 260 261 262 263 264 265 266 267 268
    "meta_type":"type-value",
    "meta_description":[
      "Voigt component of the deformation for the stress ",
      "approach"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"int"
  },{
    "meta_name":"x_elastic_strain_diagram_type",
    "meta_type":"type-value",
    "meta_description":[
      "Kind of strain diagram. Possible values are: energy; Lagrangian-stress; ",
269
      "Physical-stress; cross-validation (cross-validation error); d2e (second ",
270 271 272 273 274 275 276 277
      "derivative of the energy with respect to the strain); dtn (first derivative of ",
      "the stress with respect to the strain)"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_strain_diagram_values",
    "meta_type":"type-value",
    "meta_description":[
278
      "Values of the energy(units:J)/d2e(units:Pa)/cross-validation (depending on the ",
279 280 281 282 283 284 285 286 287 288 289 290 291 292 293
      "value of x_elastic_strain_diagram_type)"],
    "meta_parent_section":"x_elastic_section_strain_diagrams",
    "meta_data_type":"float",
    "meta_dimension":[{
      "meta_dimension_symbolic":"x_elastic_number_of_deformations"
    },{
      "meta_dimension_symbolic":"x_elastic_strain_diagram_number_of_eta"
    }]
  },{
    "meta_name":"x_elastic_unit_cell_volume",
    "meta_type":"type-value",
    "meta_description":"Volume of the equilibrium unit cell",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
294
    "meta_name":"x_elastic_Voigt_bulk_modulus",
295 296 297 298 299 300
    "meta_type":"type-value",
    "meta_description":"Voigt bulk modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
301
    "meta_name":"x_elastic_Voigt_Poisson_ratio",
302 303 304 305 306
    "meta_type":"type-value",
    "meta_description":"Voigt Poisson ratio",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float"
  },{
307
    "meta_name":"x_elastic_Voigt_shear_modulus",
308 309 310 311 312 313
    "meta_type":"type-value",
    "meta_description":"Voigt shear modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
314
    "meta_name":"x_elastic_Voigt_Young_modulus",
315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371
    "meta_type":"type-value",
    "meta_description":"Voigt Young modulus",
    "meta_parent_section":"section_single_configuration_calculation",
    "meta_data_type":"float",
    "meta_units":"Pa"
  },{
    "meta_name":"x_elastic_wien2k_angle_between_unit_axis_alfa",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - alfa",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_wien2k_angle_between_unit_axis_beta",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - beta",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_wien2k_angle_between_unit_axis_gamma",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - gamma",
    "meta_parent_section":"section_system",
    "meta_data_type":"float"
  },{
    "meta_name":"x_elastic_wien2k_atom_name",
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: name of atom, labelling non-equvalent ",
      "atoms"],
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"string",
    "meta_repeats":true
  },{
    "meta_name":"x_elastic_wien2k_atom_pos_x",
    "meta_type":"type-value",
    "meta_description":"wien2k: position of atom x in internal units",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_atom_pos_y",
    "meta_type":"type-value",
    "meta_description":"wien2k: position of atom y in internal units",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_atom_pos_z",
    "meta_type":"type-value",
    "meta_description":"wien2k: position of atom z  in internal units",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true,
    "meta_units":"m"
  },{
372
    "meta_name":"x_elastic_wien2k_atomic_number_Z",
373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394
    "meta_type":"type-value",
    "meta_description":"wien2k: atomic number Z",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_elastic_wien2k_calc_mode",
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: relativistic or nonrelativistic calculation ",
      "mode"],
    "meta_parent_section":"section_system",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_wien2k_nonequiv_atoms",
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: number of inequivalent atoms in the unit ",
      "cell"],
    "meta_parent_section":"section_system",
    "meta_data_type":"int"
  },{
395
    "meta_name":"x_elastic_wien2k_NPT",
396 397 398 399 400 401
    "meta_type":"type-value",
    "meta_description":"wien2k: number of radial mesh points",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"int",
    "meta_repeats":true
  },{
402
    "meta_name":"x_elastic_wien2k_R0",
403 404 405 406 407 408
    "meta_type":"type-value",
    "meta_description":"wien2k: first radial mesh point",
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
409
    "meta_name":"x_elastic_wien2k_RMT",
410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: atomic sphere radius (muffin-tin ",
      "radius)"],
    "meta_parent_section":"x_elastic_wien2k_section_equiv_atoms",
    "meta_data_type":"float",
    "meta_repeats":true
  },{
    "meta_name":"x_elastic_wien2k_section_equiv_atoms",
    "meta_type":"type-section",
    "meta_description":[
      "section containing a class of wien2k equivalent ",
      "atoms"],
    "meta_parent_section":"section_system",
    "meta_repeats":true,
    "meta_context_identifier":[]
  },{
427
    "meta_name":"x_elastic_wien2k_system_nameIn",
428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456
    "meta_type":"type-value",
    "meta_description":[
      "wien2k: user given name for this system given in the struct ",
      "file"],
    "meta_parent_section":"section_system",
    "meta_data_type":"string"
  },{
    "meta_name":"x_elastic_wien2k_unit_cell_param_a",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - a",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_unit_cell_param_b",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - b",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_units":"m"
  },{
    "meta_name":"x_elastic_wien2k_unit_cell_param_c",
    "meta_type":"type-value",
    "meta_description":"wien2k unit cell parameters - c",
    "meta_parent_section":"section_system",
    "meta_data_type":"float",
    "meta_units":"m"
  }]
}